so many questions hbd/a so little time · so many questions so little time with lead discovery, i...

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Lead Discovery powered by TIBCO Spotfire ® Electronic Effects? Alkylate? Heteroatom Replacement? Acidic Hydrogens? More electron density here? Electronics? Racemic? (S) (R) 3D View? Oxidation problems? Would a quat center help? Sterics? alpha-beta Substitutions Substitution Patterns SO MANY QUESTIONS SO LITTLE TIME With Lead Discovery, I can answer all of my questions HBD/A Alkyl substitution at R6 is optimal. Unsubstituted beta-position is key. Chiral center (R) enantiomer 15x more active R1 and R2 must be H, loss of all activity with substitution Increased activity when R3 is electron W/D. Increased p450 stability and activity against target when R4 does not equal H Optimal activity when R5 is ortho substituted. Stereocenter With Lead Discovery I can: • Identify SAR patterns hidden to the human eye • Visualize Matched Molecular Pair Analysis (MMPA) • Calculate chemical properties Follow us on Twitter for all the latest news and events around TIBCO Spotfire ® , ChemDraw and Elements. @PKI_Informatics Click here to learn more about Lead Discovery powered by TIBCO Spotfire ® R6 R6 R1 R2 R5 R4 R3

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Page 1: SO MANY QUESTIONS HBD/A SO LITTLE TIME · SO MANY QUESTIONS SO LITTLE TIME With Lead Discovery, I can answer all of my questions HBD/A Alkyl substitution at R6 is optimal. Unsubstituted

Lead Discovery powered by TIBCO Spotfire®

ElectronicEffects?

Alkylate?

HeteroatomReplacement?

AcidicHydrogens?

More electrondensity here?

Electronics?

Racemic? (S)

(R)3D View?

Oxidation problems? Would a quat center help?

Sterics?

alpha-betaSubstitutions

SubstitutionPatterns

SO MANYQUESTIONSSO LITTLE TIME

With Lead Discovery, I can answer all of my questions

HBD/A

Alkyl substitution at R6 is optimal. Unsubstituted beta-position is key.

Chiral center (R) enantiomer15x more active

R1 and R2 must be H, loss of all activity with substitution

Increased activity whenR3 is electron W/D. Increased p450 stability and activity against target when R4 does not equal H

Optimal activity when R5 is ortho substituted.

StereocenterWith Lead Discovery I can:• Identify SAR patterns hidden to the human eye• Visualize Matched Molecular Pair Analysis (MMPA)• Calculate chemical properties

Follow us on Twitter for all the latest news and events around TIBCO Spotfire®, ChemDraw and Elements.@PKI_Informatics

Click here to learn more about

Lead Discoverypowered by TIBCO Spotfire®

R6

R6

R1

R2

R5

R4R3